Concept
Formal charge
Related publications (39)
Adding Color to Mass Spectra of Biopolymers: Charge Determination Analysis (CHARDA) Assigns Charge State to Every Ion Peak
Yury Tsybin, Natalia Gasilova, Laure Menin, Anton Kozhinov, Konstantin Nagornov
Traditionally, mass spectrometry (MS) output is the ion abundance plotted versus the ionic mass-to-charge ratio m/z. While employing only commercially available equipment, Charge Determination Analysis (CHARDA) adds a third dimension to MS, estimating for ...
Amer Chemical Soc2024Liposomes and Lipid Droplets Display a Reversal of Charge-Induced Hydration Asymmetry
Sylvie Roke, Nathan Dupertuis, Saranya Pullanchery Sankara Narayanan
The unique properties of water are critical for life. Water molecules have been reported to hydrate cations and anions asymmetrically in bulk water, being a key element in the balance of biochemical interactions. We show here that this behavior extends to ...
Washington2023cell2mol: encoding chemistry to interpret crystallographic data
Rubén Laplaza Solanas, Yuri Cho, Sergio Vela Llausi
The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likely the most diverse collection of synthesizable molecules ...
NATURE PORTFOLIO2022Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks
Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka
Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...
NATURE RESEARCH2021Delivery of a Masked Uranium(II) by an Oxide-Bridged Diuranium(III) Complex
Marinella Mazzanti, Farzaneh Fadaei Tirani
Oxide is an attractive linker for building polymetallic complexes that provide molecular models for metal oxide activity, but studies of these systems are limited to metals in high oxidation states. Herein, we synthesized and characterized the molecular an ...
WILEY-V C H VERLAG GMBH2020LMA observations of upward lightning flashes at the Säntis Tower initiated by nearby lightning activity
Marcos Rubinstein, Mohammad Azadifar, Antonio Sunjerga, Amirhossein Mostajabi, Jacopo Grazioli, Nikola Besic, Urs Martin Germann
We present in this paper lightning current measurements, LMA (Lightning Mapping Array) data and fast antenna electric fields associated with upward flashes observed at the Säntis Tower during summer of 2017. The LMA network consists of six stations that we ...
Elsevier2020LMA observations of upward lightning flashes at the Santis Tower initiated by nearby lightning activity
Marcos Rubinstein, Mohammad Azadifar, Antonio Sunjerga, Amirhossein Mostajabi, Jacopo Grazioli, Nikola Besic, Urs Martin Germann
We present in this paper lightning current measurements, LMA (Lightning Mapping Array) data and fast antenna electric fields associated with upward flashes observed at the Santis Tower during summer of 2017. The LMA network consists of six stations that we ...
ELSEVIER SCIENCE SA2020Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials
Berend Smit, Daniele Ongari, Peter George Boyd, Amber Kashan Mace, Özge Kadioglu
Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charge ...
2019Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina
Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo
We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...
2019Transferable Machine-Learning Model of the Electron Density
Michele Ceriotti, Alberto Fabrizio, David Mark Wilkins, Benjamin André René Meyer, Andrea Grisafi
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding electronic-structure calculations. We introduce an atom-centered, symmetry-adapted framework t ...
2019